The ABINIT Users Mailing List ( CLOSED )

["Yves Ferro" <yves.ferro@up.univ-mrs.fr>]

Dear abinit users,

 

I try to carry out calculation on Beryllium using the 4.3.3 version of the code. At the moment, I am particularly interested in DOS and wave function analyse and I've got two questions :

 

1 -  I don't succeed in performing the wave function analyse using cut3d. The input file which generated file_WFK is given below. My dialog with cut3d look like this :

 

>What is the name of the 3D function (density, potential or wavef) file ?

file_WFK

 

> Does this file contain formatted 3D ASCII data (=0) 
   or unformatted binary header + 3D data        (=1) ?

1

 

> For which k-points? (1 to   76)

1

 

> For which band ? (1 to     4)

1

 

> For which spin polarisation ?
1

 

> Breakpoint !!!

 

Does someone could tell me where is the porblem ?

 

2 - Why does it interesting to project the DOS on some Legendre polynomia ? What physical information of interest may be carried out from this projected DOS ?

____________________________________________________________

Input file :

 

acell 2.24251   2.24251  3.54127  angstrom
angdeg  90 90 120
ntypat 1
znucl 4
natom 2
typat 1 1
xred  2/3  1/3  1/4
      1/3  2/3  3/4

 

# Definition de la base d'ondes planes
ecut 25.0

 

# Definition de la Procedure SCF
ixc 11           # fonctionnelle GGA PBE
nstep 15
diemac 1.0d6
occopt  3        # Cold smearing Fermi Dirac
tsmear 0.02      # temperature de smearing

 

kptopt   1
nshiftk  1        # un seul shift appliqué pour trnslater le reseau reciproque
shiftk   0.0 0.0 0.5
nband    4
ngkpt    12 12 8
toldfe   1.0d-6

 

nsppol   2
nspinor  1
nspden   2

_________________________________

 

Yves Ferro
Université de Provence
Centre St Jérôme - Service 242
Laboratoire PIIM
13397 Marseille Cedex 20

yves.ferro@up.univ-mrs.fr